2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

C18H21F3IN7O2 — CID 109435516

About 2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (PubChem CID 109435516) has the molecular formula C18H21F3IN7O2 and a molecular weight of 551.31 g/mol. Its IUPAC name is 2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
• PubChem CID: 109435516
• Molecular Formula: C18H21F3IN7O2
• Molecular Weight: 551.31 g/mol
• Exact Mass: 551.08
• IUPAC Name: 2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
• SMILES: C/N=C(\NCC(=O)Nc1ccc(F)c(F)c1F)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C18H20F3N7O2.HI/c1-22-18(23-8-14(29)25-13-4-3-12(19)16(20)17(13)21)27-5-6-28(15(30)10-27)11-7-24-26(2)9-11;/h3-4,7,9H,5-6,8,10H2,1-2H3,(H,22,23)(H,25,29);1H
• InChIKey: YLBVOWZPMWNVER-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 94.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.31
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?

The IUPAC name of 2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (CID 109435516) is 2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.

What is the SMILES notation for 2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?

The canonical SMILES for 2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is C/N=C(\NCC(=O)Nc1ccc(F)c(F)c1F)N1CCN(c2cnn(C)c2)C(=O)C1.I.

What is the InChIKey of 2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?

The InChIKey is YLBVOWZPMWNVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7O2.HI/c1-22-18(23-8-14(29)25-13-4-3-12(19)16(20)17(13)21)27-5-6-28(15(30)10-27)11-7-24-26(2)9-11;/h3-4,7,9H,5-6,8,10H2,1-2H3,(H,22,23)(H,25,29);1H.

What are the key properties of 2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?

2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide has a molecular weight of 551.31 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-methyl-C-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 109435516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).